methyl 2-chloro-4-(piperidin-1-yl)benzoate

• ChemBase ID: 44690
• Molecular Formular: C13H16ClNO2
• Molecular Mass: 253.72464
• Monoisotopic Mass: 253.08695644
• SMILES: c1(c(cc(N2CCCCC2)cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)N1CCCCC1
• InChI: InChI=1S/C13H16ClNO2/c1-17-13(16)11-6-5-10(9-12(11)14)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
• InChIKey: GKOIROWGVZZOAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4-(piperidin-1-yl)benzoate
• IUPAC Traditional name: methyl 2-chloro-4-(piperidin-1-yl)benzoate
• Synonyms: Methyl 2-chloro-4-piperidinobenzenecarboxylate

Database IDs

• CAS Number: 313674-08-7
• MDL Number: MFCD09152756
• PubChem SID: 162049453
• PubChem CID: 10587005

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.539085
• LogD (pH = 7.4): 3.5391762
• Log P: 3.5391774
• Molar Refractivity: 69.4587 cm^3
• Polarizability: 26.266453 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 °C; 37°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%